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NCID-ZINC04972977

MMsINC code: MMs02421849

Type: Ionized
Formula: C₂₃H₃₀Cl₂NO₃+

SMILES:

ClCC[NH+](C(C1C(=O)CC(CC1=O)c1ccc(O)cc1)C1CCC=CC1)CCCl

InChI:

InChI=1/C23H29Cl2NO3/c24-10-12-26(13-11-25)23(17-4-2-1-3-5-17)22-20(28)14-18(15-21(22)29)16-6-8-19(27)9-7-16/h1-2,6-9,17-18,22-23,27H,3-5,10-15H2/p+1/t17-,18-,22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.798 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 439.403 g/mol	logS: -3.67849	SlogP: 3.1114	Reactive groups: 1

Topological Properties
Globularity: 0.143068	Sterimol/B1: 2.85645	Sterimol/B2: 6.00834	Sterimol/B3: 6.02719
Sterimol/B4: 7.64664	Sterimol/L: 17.5057

Surface and Volume Properties
Accessible surface: 682.933	Positive charged surface: 374.363	Negative charged surface: 308.57	Volume: 420
Hydrophobic surface: 419.45	Hydrophilic surface: 263.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02421846
NCID-ZINC04972977